[3-(hydroxymethyl)-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperidin-3-yl]methanol

• ChemBase编号: 539800
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c12c(cnn1cc(cn2)CN1CC(CO)(CO)CCC1)c1ccccc1
• Canonical SMILES: OCC1(CO)CCCN(C1)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C20H24N4O2/c25-14-20(15-26)7-4-8-23(13-20)11-16-9-21-19-18(10-22-24(19)12-16)17-5-2-1-3-6-17/h1-3,5-6,9-10,12,25-26H,4,7-8,11,13-15H2
• InChIKey: PEFGLAFHNVLYEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(hydroxymethyl)-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperidin-3-yl]methanol
• IUPAC传统名: [3-(hydroxymethyl)-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperidin-3-yl]methanol
• 别名: {1-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]piperidine-3,3-diyl}dimethanol

理论计算性质

JChem

• Acid pKa: 14.700165
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8747642
• LogD (pH = 7.4): 0.8203711
• Log P: 1.2733922
• 摩尔折射率: 112.0136 cm^3
• 极化性: 40.11056 Å^3
• 极化表面积: 73.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.24
• LOG S: -0.56
• 极化表面积: 73.89 Å^2
• 可自由旋转的化学键: 5